dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

C20H16F2N2O4 — CID 169390044

IUPACdimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)F)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16F2N2O4/c1-27-19(25)15-16(12-8-10-13(11-9-12)18(21)22)23-24(17(15)20(26)28-2)14-6-4-3-5-7-14/h3-11,18H,1-2H3
InChIKeyWOZSIMIEYCHHKY-UHFFFAOYSA-N
MW386.35 g/mol
LogP4.05
Rot. Bonds5

About dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169390044) has the molecular formula C20H16F2N2O4 and a molecular weight of 386.35 g/mol. Its IUPAC name is dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169390044
Molecular FormulaC20H16F2N2O4
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Namedimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccc(C(F)F)cc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C20H16F2N2O4/c1-27-19(25)15-16(12-8-10-13(11-9-12)18(21)22)23-24(17(15)20(26)28-2)14-6-4-3-5-7-14/h3-11,18H,1-2H3
InChIKeyWOZSIMIEYCHHKY-UHFFFAOYSA-N
XLogP4.05
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 3-[4-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389872
dimethyl 3-[4-(2-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388581
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423
dimethyl 3-[4-(N,4-dimethylanilino)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389591
dimethyl 3-[4-(difluoromethoxy)-3-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387687
dimethyl 3-[4-[ethyl(methyl)amino]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388728
dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389734
dimethyl 3-[2-(3,4-dichlorophenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389953
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 3-[4-(1,3-dioxan-2-yl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388517
dimethyl 3-[4-[2-(1,3-dioxolan-2-yl)phenyl]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389820
dimethyl 3-[4-(2-chlorobenzoyl)oxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389057

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate (CID 169390044) is dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccc(C(F)F)cc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is WOZSIMIEYCHHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4/c1-27-19(25)15-16(12-8-10-13(11-9-12)18(21)22)23-24(17(15)20(26)28-2)14-6-4-3-5-7-14/h3-11,18H,1-2H3.
What are the key properties of dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 386.35 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(difluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169390044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).